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CHEMDIV-ZINC06721786

 MMsINC code: MMs01001414
Type: Neutral
Formula: C25H24N2O4
SMILES:   O1c2c(C3N(N=C(C3)c3cc(OC)ccc3O)C1c1ccc(OCC)cc1)cccc2
InChI:   InChI=1/C25H24N2O4/c1-3-30-17-10-8-16(9-11-17)25-27-22(19-6-4-5-7-24(19)31-25)15-21(26-27)20-14-18(29-2)12-13-23(20)28/h4-14,22,25,28H,3,15H2,1-2H3/t22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.26996  SlogP: 5.2328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677536  Sterimol/B1: 2.89908  Sterimol/B2: 3.1221  Sterimol/B3: 4.42511
  Sterimol/B4: 11.255  Sterimol/L: 17.0911 
 
 Surface and Volume Properties
  Accessible surface: 693.295  Positive charged surface: 459.613  Negative charged surface: 233.682  Volume: 399.75
  Hydrophobic surface: 614.648  Hydrophilic surface: 78.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.